Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2012-12-06 16:30:09 UTC |
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Update Date | 2020-06-15 17:04:53 UTC |
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HMDB ID | HMDB0059701 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 1,6,7-Trimethylnaphthalene |
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Description | 1,6,7-Trimethylnaphthalene belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. 1,6,7-Trimethylnaphthalene is possibly neutral. The molecular weight of 1,6,7-trimethylnaphthalene is 170.25. The melting point of 1,6,7-trimethylnaphthalene is 28C and the boiling point is 285C. 1,6,7-trimethylnaphthalene (CAS: 2245-38-7) with formula C10H5(CH3)3 is a solid and is insoluble in water. |
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Structure | InChI=1S/C13H14/c1-9-5-4-6-12-7-10(2)11(3)8-13(9)12/h4-8H,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C13H14 |
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Average Molecular Weight | 170.2503 |
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Monoisotopic Molecular Weight | 170.109550448 |
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IUPAC Name | 1,6,7-trimethylnaphthalene |
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Traditional Name | 2,3,5-trimethylnaphthalene |
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CAS Registry Number | Not Available |
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SMILES | CC1=CC2=CC=CC(C)=C2C=C1C |
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InChI Identifier | InChI=1S/C13H14/c1-9-5-4-6-12-7-10(2)11(3)8-13(9)12/h4-8H,1-3H3 |
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InChI Key | JBXULKRNHAQMAS-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Naphthalenes |
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Sub Class | Not Available |
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Direct Parent | Naphthalenes |
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Alternative Parents | |
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Substituents | - Naphthalene
- Aromatic hydrocarbon
- Polycyclic hydrocarbon
- Unsaturated hydrocarbon
- Hydrocarbon
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 1,6,7-Trimethylnaphthalene GC-MS (Non-derivatized) - 70eV, Positive | splash10-05fu-0900000000-a5697c709887e553596f | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,6,7-Trimethylnaphthalene GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,6,7-Trimethylnaphthalene 10V, Positive-QTOF | splash10-00di-0900000000-6dae551cfc48401230cc | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,6,7-Trimethylnaphthalene 20V, Positive-QTOF | splash10-00di-0900000000-7a0735c596c6c16f00af | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,6,7-Trimethylnaphthalene 40V, Positive-QTOF | splash10-0a6u-0900000000-12d60c4d72bde6ba7373 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,6,7-Trimethylnaphthalene 10V, Negative-QTOF | splash10-014i-0900000000-52e51bbdff685dcde339 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,6,7-Trimethylnaphthalene 20V, Negative-QTOF | splash10-014i-0900000000-1f307937e428c1ca0fcd | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,6,7-Trimethylnaphthalene 40V, Negative-QTOF | splash10-0gb9-0900000000-e12fbad86b9b6e88dbbb | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,6,7-Trimethylnaphthalene 10V, Positive-QTOF | splash10-00di-0900000000-55cfdaa9b3d5faef96e4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,6,7-Trimethylnaphthalene 20V, Positive-QTOF | splash10-00di-0900000000-4c7916a37467209297a5 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,6,7-Trimethylnaphthalene 40V, Positive-QTOF | splash10-0ldi-0900000000-e40e9978284cfcd95b22 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,6,7-Trimethylnaphthalene 10V, Negative-QTOF | splash10-014i-0900000000-00359992de7a4c09d9af | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,6,7-Trimethylnaphthalene 20V, Negative-QTOF | splash10-014i-0900000000-6bc96ad4ac5a89aad191 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,6,7-Trimethylnaphthalene 40V, Negative-QTOF | splash10-0fvl-0900000000-a8daab4878727946b05c | 2021-09-22 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | - Membrane (predicted from logP)
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Urine | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Normal | | details |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | Not Available |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 16732 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | Not Available |
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